Molecule card · MolClass #46940

24826806

24826806: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24826806Mitochondrial Fusion · compound_name
MolClass ID: 46940
InChIKey: ORLONGCAALHLRI-KEBDBYFISA-N
Canonical SMILES: COc3ccc(C=NN2C=NN(Cc1ccccc1Cl)C2=S)cc3(OC)
Standard InChI: InChI=1S/C18H17ClN4O2S/c1-24-16-8-7-13(9-17(16)25-2)10-20-23-12-21-22(18(23)26)11-14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3/b20-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N2C=NN([CH]2)Cc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

24826803#33818
22410206#42770
22410159#43379
24826785#45241

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.873 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.549; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24826806